[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate

C25H24O11 — CID 22229415

IUPAC[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate
SMILESCC(=O)OC1(C(C)=O)C(C(C)=O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(C)=O)C(C)=O
InChIInChI=1S/C25H24O11/c1-11(26)23(12(2)27)22-20(34)9-17(31)10-21(22)36-24(13(3)28,16-6-7-18(32)19(33)8-16)25(23,14(4)29)35-15(5)30/h6-10,31-34H,1-5H3
InChIKeyAGWFPSAAFVKHGA-UHFFFAOYSA-N
MW500.46 g/mol
LogP1.69
Rot. Bonds6

About [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate

[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate (PubChem CID 22229415) has the molecular formula C25H24O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate.

Molecular Properties

Compound Name[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate
PubChem CID22229415
Molecular FormulaC25H24O11
Molecular Weight500.46 g/mol
Exact Mass500.13
IUPAC Name[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate
SMILESCC(=O)OC1(C(C)=O)C(C(C)=O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(C)=O)C(C)=O
InChIInChI=1S/C25H24O11/c1-11(26)23(12(2)27)22-20(34)9-17(31)10-21(22)36-24(13(3)28,16-6-7-18(32)19(33)8-16)25(23,14(4)29)35-15(5)30/h6-10,31-34H,1-5H3
InChIKeyAGWFPSAAFVKHGA-UHFFFAOYSA-N
XLogP1.69
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate?
The IUPAC name of [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate (CID 22229415) is [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate.
What is the SMILES notation for [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate?
The canonical SMILES for [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate is CC(=O)OC1(C(C)=O)C(C(C)=O)(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1(C(C)=O)C(C)=O.
What is the InChIKey of [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate?
The InChIKey is AGWFPSAAFVKHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O11/c1-11(26)23(12(2)27)22-20(34)9-17(31)10-21(22)36-24(13(3)28,16-6-7-18(32)19(33)8-16)25(23,14(4)29)35-15(5)30/h6-10,31-34H,1-5H3.
What are the key properties of [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate?
[2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate has a molecular weight of 500.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,4-tetraacetyl-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-3-yl] acetate is sourced from PubChem (CID 22229415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).